Near-infrared (NIR) spectroscopy involves the spectral region of 12 500− 4000 cm− 1 (800−
2500 nm). This is the region where bands due to electronic transitions as well as those due …

The purpose of this review is to demonstrate advances, challenges and perspectives of
quantum chemical approaches in molecular spectroscopy of the condensed phase …

The spectroscopic features of protonated water species in dilute acid solutions have been
long sought after for understanding the microscopic behavior of the proton in water with gas …

This review describes the vibrational self-consistent field (VSCF) method and its other
variants for computing anharmonic vibrational spectroscopy of biological molecules. The …

The implementation of a state-specific configuration-selective vibrational configuration
interaction (cs-VCI) approach based on a polynomial representation of the potential energy …

This article presents a general computational approach for efficient simulations of
anharmonic vibrational spectra in chemical systems. An automated local-mode vibrational …

This perspective addresses selected recent developments in the theoretical calculation of
vibrational spectra, energies, wave functions and properties. The theoretical foundation and …

Current efforts to characterize and study interstellar polycyclic aromatic hydrocarbons
(PAHs) rely heavily on theoretically predicted infrared (IR) spectra. Generally, such studies …

. For a given molecule, these coordinates are defined as the unitary transform of the normal
coordinates that minimizes the energy of the vibrational self-consistent-field (VSCF) method …

Quantum mechanics/molecular mechanics (QM/MM) calculations are applied for
anharmonic vibrational analyses of biomolecules and solvated molecules. The QM/MM …